Geometry & MOs

Info

ID:	311857
PubChem CID:	126598440
Reduced:	ClF2O2N7C26H34 (1)
Stoich.:	AB2C2D7E26F34 (1)
Weight, g/mol:	557.168448
ΔH_f, kcal/mol:	-119.7
Dipole, Da:	3.57
IP(EA), eV:	-8.69(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-4-[8-(2,4-dichloro-6-fluoroanilino)-2-[(4,4-difluorocyclohexyl)amino]purin-9-yl]heptanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H](C[C@H]1O)N=C(NC2=C(N=C(N2C3CCC(CC3)C(=O)N)NC4=C(C=C(C=C4F)Cl)F)C)N=C

DOS

IR

Vibrations